4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: 4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide Openeye Name: 4-[2-(tert-butylamino)-2-oxo-ethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide CAS Name: 4-[2-(tert-butylamino)-2-oxoethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: 4-[2-(tert-butylamino)-2-oxoethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide Traditional Name: 4-[2-(tert-butylamino)-2-keto-ethyl]-N-(3-nitrophenyl)-1,4-diazepan-4-ium-1-carboxamide Formula: C18H28N5O4+ MolecularWeight: 378.44602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H27N5O4/c1-18(2,3)20-16(24)13-21-8-5-9-22(11-10-21)17(25)19-14-6-4-7-15(12-14)23(26)27/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,19,25)(H,20,24)/p+1